1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane

C18H25N3S — CID 3867256

IUPAC1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CCCN(Cc3sccc3C)CC2)n1
InChIInChI=1S/C18H25N3S/c1-15-7-12-22-18(15)14-21-9-4-8-20(10-11-21)13-17-6-3-5-16(2)19-17/h3,5-7,12H,4,8-11,13-14H2,1-2H3
InChIKeyUYKLULFAPIOUJF-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.47
Rot. Bonds4

About 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane

1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3867256) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3867256
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CCCN(Cc3sccc3C)CC2)n1
InChIInChI=1S/C18H25N3S/c1-15-7-12-22-18(15)14-21-9-4-8-20(10-11-21)13-17-6-3-5-16(2)19-17/h3,5-7,12H,4,8-11,13-14H2,1-2H3
InChIKeyUYKLULFAPIOUJF-UHFFFAOYSA-N
XLogP3.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-(2-thiophen-3-yl-pyridin-4-yl)-piperazine
CID 25218146
[3-(Dimethylamino)propyl][(3-methyl(2-thienyl))methyl](2-pyridylmethyl)amine
CID 25910602
N-[(5-ethylpyridin-2-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine
CID 46990554
4-[4-(4-Thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-pyridine
CID 15166845
2-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyridine
CID 18763213
N-[2-(Dimethylamino)ethyl]-N-ethyl-2-(2-thienyl)-quinolin-4-amine
CID 453075
N,N,N'-trimethyl-N'-(2-thiophen-2-ylquinolin-4-yl)ethane-1,2-diamine
CID 10470723
3-(4-Methyl-piperazin-1-ylmethyl)-10-phenyl-4H,10H-9-thia-3a-aza-benzo[f]azulene
CID 10500562
2-Phenyl-6-(2-thienyl)pyridine
CID 15423030
2-Phenyl-6-thiophen-3-ylpyridine
CID 24873973
N-[(3-methyl-2-thienyl)methyl]-3-(methylthio)-N-(pyridin-2-ylmethyl)butan-1-amine
CID 46986201
4,4,4-trifluoro-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine
CID 46986743

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane (CID 3867256) is 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane is Cc1cccc(CN2CCCN(Cc3sccc3C)CC2)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is UYKLULFAPIOUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-15-7-12-22-18(15)14-21-9-4-8-20(10-11-21)13-17-6-3-5-16(2)19-17/h3,5-7,12H,4,8-11,13-14H2,1-2H3.
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 315.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3867256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).